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| SMILES: | O=C1NC(=NC=2NCC(=NC1=2)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O) [O-])N |
| InChI: | InChI=1/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.1695 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.404 g/mol | logS: -3.70922 | SlogP: -3.8653 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0381474 | Sterimol/B1: 2.51752 | Sterimol/B2: 5.06136 | Sterimol/B3: 5.22282 | |||
| Sterimol/B4: 6.48913 | Sterimol/L: 21.1714 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.816 | Positive charged surface: 422.163 | Negative charged surface: 284.653 | Volume: 379.125 | |||
| Hydrophobic surface: 258.596 | Hydrophilic surface: 448.22 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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